2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-[(4-methyltriazol-2-yl)methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid

C16H20N8O8S2 — CID 118379929

About 2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-[(4-methyltriazol-2-yl)methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid

2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-[(4-methyltriazol-2-yl)methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid (PubChem CID 118379929) has the molecular formula C16H20N8O8S2 and a molecular weight of 516.52 g/mol. Its IUPAC name is 2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-[(4-methyltriazol-2-yl)methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-[(4-methyltriazol-2-yl)methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid
• PubChem CID: 118379929
• Molecular Formula: C16H20N8O8S2
• Molecular Weight: 516.52 g/mol
• Exact Mass: 516.08
• IUPAC Name: 2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-[(4-methyltriazol-2-yl)methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid
• SMILES: Cc1cnn(C[C@@H]2[C@H](NC(=O)/C(=N/OC(C)(C)C(=O)O)c3csc(N)n3)C(=O)N2S(=O)(=O)O)n1
• InChI: InChI=1S/C16H20N8O8S2/c1-7-4-18-23(21-7)5-9-11(13(26)24(9)34(29,30)31)20-12(25)10(8-6-33-15(17)19-8)22-32-16(2,3)14(27)28/h4,6,9,11H,5H2,1-3H3,(H2,17,19)(H,20,25)(H,27,28)(H,29,30,31)/b22-10+/t9-,11+/m1/s1
• InChIKey: GQPVYKMGQGDTBM-WTURKFMISA-N
• XLogP: -1.59
• TPSA: 232.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.52
LogP ≤ 5	-1.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-[(4-methyltriazol-2-yl)methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid?

The IUPAC name of 2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-[(4-methyltriazol-2-yl)methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid (CID 118379929) is 2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-[(4-methyltriazol-2-yl)methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid.

What is the SMILES notation for 2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-[(4-methyltriazol-2-yl)methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid?

The canonical SMILES for 2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-[(4-methyltriazol-2-yl)methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid is Cc1cnn(C[C@@H]2[C@H](NC(=O)/C(=N/OC(C)(C)C(=O)O)c3csc(N)n3)C(=O)N2S(=O)(=O)O)n1.

What is the InChIKey of 2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-[(4-methyltriazol-2-yl)methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid?

The InChIKey is GQPVYKMGQGDTBM-WTURKFMISA-N. The full InChI is InChI=1S/C16H20N8O8S2/c1-7-4-18-23(21-7)5-9-11(13(26)24(9)34(29,30)31)20-12(25)10(8-6-33-15(17)19-8)22-32-16(2,3)14(27)28/h4,6,9,11H,5H2,1-3H3,(H2,17,19)(H,20,25)(H,27,28)(H,29,30,31)/b22-10+/t9-,11+/m1/s1.

What are the key properties of 2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-[(4-methyltriazol-2-yl)methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid?

2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-[(4-methyltriazol-2-yl)methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid has a molecular weight of 516.52 g/mol, XLogP of -1.59, 9 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-[(4-methyltriazol-2-yl)methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid is sourced from PubChem (CID 118379929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).